ACCESSION: MSBNK-BAFG-CSL23111016611
RECORD_TITLE: Flufenacet ESA; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flufenacet ESA
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₁H₁₄FNO₄S
CH$EXACT_MASS: 275.0628
CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O
CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
CH$LINK: CAS 201668-32-8
CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.781 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01vk-9800000000-965755ed03caca35feac
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  31.0176 1 20
  39.0235 0.7 14
  41.0387 1.7 34
  43.0536 0.9 18
  51.0227 0.7 14
  57.0126 0.6 12
  59.0127 5.8 117
  64.9678 0.6 12
  65.0384 7.8 158
  74.0148 4.2 85
  75.0228 15.8 320
  77.0384 6.9 139
  80.9636 0.7 14
  83.029 6.3 127
  84.0367 0.9 18
  85.0448 1.2 24
  89.0374 0.6 12
  92.0493 24.4 494
  95.0291 49.3 999
  96.0364 6.5 131
  97.0445 10.5 212
  104.0492 1.5 30
  107.0287 1.9 38
  108.0371 2.1 42
  109.0447 15.3 310
  110.0403 2.8 56
  111.0474 8.5 172
  112.0554 41.4 838
  113.0405 0.5 10
  122.039 0.8 16
  123.0349 18 364
  124.0553 18.8 380
  134.0399 1.6 32
  135.0478 23.8 482
  136.055 0.5 10
  152.0517 0.9 18
//